Geometry & MOs

Info

ID:	188585
PubChem CID:	77738191
Reduced:	N4O5C23H39 (1)
Stoich.:	A4B5C23D39 (1)
Weight, g/mol:	570.14515
ΔH_f, kcal/mol:	-235.16
Dipole, Da:	4.36
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.853055
Charge, e:	0

Chem-info

IUPAC name:

4-[5-(2-butoxy-5-iodopyridin-3-yl)-3-ethyl-7-oxo-4,5,6,7a-tetrahydro-1H-pyrazolo[4,3-d]pyrimidin-2-yl]piperidine-1-carboxylic acid

Drug info:

PubChemData

Smile

CCC(C)(C)C(=O)[N+]1=CN=C2C1C(=O)N(C(=O)N2C)CCCCCCCCCC(CO)O

DOS

IR

Vibrations